[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone

C27H32N2O2S — CID 19489113

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cc(COc4cc(C)cc(C)c4C)cs3)CC2)c1
InChIInChI=1S/C27H32N2O2S/c1-19-6-5-7-23(13-19)16-28-8-10-29(11-9-28)27(30)26-15-24(18-32-26)17-31-25-14-20(2)12-21(3)22(25)4/h5-7,12-15,18H,8-11,16-17H2,1-4H3
InChIKeyXTKMFYNKRPWWKY-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.52
Rot. Bonds6

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19489113) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19489113
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cc(COc4cc(C)cc(C)c4C)cs3)CC2)c1
InChIInChI=1S/C27H32N2O2S/c1-19-6-5-7-23(13-19)16-28-8-10-29(11-9-28)27(30)26-15-24(18-32-26)17-31-25-14-20(2)12-21(3)22(25)4/h5-7,12-15,18H,8-11,16-17H2,1-4H3
InChIKeyXTKMFYNKRPWWKY-UHFFFAOYSA-N
XLogP5.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone with MolForge

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Related Compounds

[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19495330
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489110
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19492851
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498822
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19505569
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19495395
[4-[(2-methylphenoxy)methyl]thiophen-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19498840
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19489124
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493095

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone (CID 19489113) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone is Cc1cccc(CN2CCN(C(=O)c3cc(COc4cc(C)cc(C)c4C)cs3)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is XTKMFYNKRPWWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-19-6-5-7-23(13-19)16-28-8-10-29(11-9-28)27(30)26-15-24(18-32-26)17-31-25-14-20(2)12-21(3)22(25)4/h5-7,12-15,18H,8-11,16-17H2,1-4H3.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 448.63 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19489113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).